2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C38H34N2O2 — CID 174108314

IUPAC2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC(=Nc1c(C)cc(C=C2C(=O)c3cc4ccccc4cc3C2=O)n1-c1c(C)cccc1C)c1c(C)cc(C)cc1C
InChIInChI=1S/C38H34N2O2/c1-21-15-24(4)34(25(5)16-21)27(7)39-38-26(6)17-30(40(38)35-22(2)11-10-12-23(35)3)20-33-36(41)31-18-28-13-8-9-14-29(28)19-32(31)37(33)42/h8-20H,1-7H3
InChIKeyLQLLEXWKVFIGQA-UHFFFAOYSA-N
MW550.70 g/mol
LogP9.08
Rot. Bonds4

About 2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 174108314) has the molecular formula C38H34N2O2 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID174108314
Molecular FormulaC38H34N2O2
Molecular Weight550.70 g/mol
Exact Mass550.26
IUPAC Name2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC(=Nc1c(C)cc(C=C2C(=O)c3cc4ccccc4cc3C2=O)n1-c1c(C)cccc1C)c1c(C)cc(C)cc1C
InChIInChI=1S/C38H34N2O2/c1-21-15-24(4)34(25(5)16-21)27(7)39-38-26(6)17-30(40(38)35-22(2)11-10-12-23(35)3)20-33-36(41)31-18-28-13-8-9-14-29(28)19-32(31)37(33)42/h8-20H,1-7H3
InChIKeyLQLLEXWKVFIGQA-UHFFFAOYSA-N
XLogP9.08
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 174108314) is 2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC(=Nc1c(C)cc(C=C2C(=O)c3cc4ccccc4cc3C2=O)n1-c1c(C)cccc1C)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is LQLLEXWKVFIGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O2/c1-21-15-24(4)34(25(5)16-21)27(7)39-38-26(6)17-30(40(38)35-22(2)11-10-12-23(35)3)20-33-36(41)31-18-28-13-8-9-14-29(28)19-32(31)37(33)42/h8-20H,1-7H3.
What are the key properties of 2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 550.70 g/mol, XLogP of 9.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-dimethylphenyl)-4-methyl-5-[1-(2,4,6-trimethylphenyl)ethylideneamino]pyrrol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 174108314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).